LAMMPS (31 Aug 2021)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
  using 1 OpenMP thread(s) per MPI task
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.7183848 6.7183848 6.7183848)
  1 by 1 by 2 MPI processor grid
Created 256 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (6.7183848 6.7183848 6.7183848)
  create_atoms CPU = 0.003 seconds
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 0
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
Loop time of 0.00330899 on 2 procs for 10 steps with 256 atoms

Performance: 1305535.501 tau/day, 3022.073 timesteps/s
75.7% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0013522  | 0.0013813  | 0.0014104  |   0.1 | 41.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00049139 | 0.00054241 | 0.00059342 |   0.0 | 16.39
Output  | 3.6986e-05 | 0.00056588 | 0.0010948  |   0.0 | 17.10
Modify  | 4.3909e-05 | 4.3924e-05 | 4.3939e-05 |   0.0 |  1.33
Other   |            | 0.0007755  |            |       | 23.44

Nlocal:        128.000 ave         128 max         128 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost:        1109.00 ave        1109 max        1109 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs:        4992.00 ave        4992 max        4992 min
Histogram: 2 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9984
Ave neighs/atom = 39.000000
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 10
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
Loop time of 0.00648485 on 2 procs for 10 steps with 256 atoms

Performance: 666168.017 tau/day, 1542.056 timesteps/s
44.3% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0022373  | 0.0024405  | 0.0026437  |   0.4 | 37.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0024446  | 0.0026464  | 0.0028481  |   0.4 | 40.81
Output  | 3.9069e-05 | 0.00059734 | 0.0011556  |   0.0 |  9.21
Modify  | 4.869e-05  | 4.912e-05  | 4.9551e-05 |   0.0 |  0.76
Other   |            | 0.0007515  |            |       | 11.59

Nlocal:        128.000 ave         134 max         122 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:        1109.00 ave        1115 max        1103 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:        4976.00 ave        5205 max        4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9952
Ave neighs/atom = 38.875000
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 20
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      20    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
Loop time of 0.00128072 on 2 procs for 1 steps with 256 atoms

Performance: 337310.921 tau/day, 780.812 timesteps/s
60.2% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00047351 | 0.00049064 | 0.00050777 |   0.0 | 38.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 7.6767e-05 | 9.3655e-05 | 0.00011054 |   0.0 |  7.31
Output  | 5.4217e-05 | 0.00026297 | 0.00047172 |   0.0 | 20.53
Modify  | 1.1554e-05 | 1.2026e-05 | 1.2498e-05 |   0.0 |  0.94
Other   |            | 0.0004214  |            |       | 32.91

Nlocal:        128.000 ave         135 max         121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:        1109.00 ave        1116 max        1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:        4852.50 ave        5106 max        4599 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9705
Ave neighs/atom = 37.910156
Neighbor list builds = 0
Dangerous builds not checked
Force on 1 atom via extract_atom: -18.109
Force on 1 atom via extract_variable: -18.109
Force on 1 atom via extract_atom: 26.9581
Force on 1 atom via extract_variable: 26.9581
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 21
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
      31    0.7494946   -5.7306417            0   -4.6107913   0.41043597 
Loop time of 0.00784933 on 2 procs for 10 steps with 256 atoms

Performance: 550365.761 tau/day, 1273.995 timesteps/s
59.6% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0019235  | 0.0033403  | 0.0047572  |   2.5 | 42.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0016948  | 0.003118   | 0.0045411  |   2.5 | 39.72
Output  | 3.6445e-05 | 0.00064636 | 0.0012563  |   0.0 |  8.23
Modify  | 6.2842e-05 | 6.3209e-05 | 6.3577e-05 |   0.0 |  0.81
Other   |            | 0.0006814  |            |       |  8.68

Nlocal:        128.000 ave         135 max         121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:        1109.00 ave        1116 max        1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:        4844.00 ave        5096 max        4592 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9688
Ave neighs/atom = 37.843750
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 31
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      31    0.7494946   -5.7306417            0   -4.6107913   0.41043597 
      51   0.71349216   -5.6772387            0   -4.6111811   0.52117681 
Loop time of 0.00696051 on 2 procs for 20 steps with 256 atoms

Performance: 1241287.730 tau/day, 2873.351 timesteps/s
79.2% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0028267  | 0.0036088  | 0.004391   |   1.3 | 51.85
Neigh   | 0.00040272 | 0.00040989 | 0.00041707 |   0.0 |  5.89
Comm    | 0.00081061 | 0.0015825  | 0.0023544  |   1.9 | 22.74
Output  | 3.6006e-05 | 0.00062106 | 0.0012061  |   0.0 |  8.92
Modify  | 6.8937e-05 | 7.1149e-05 | 7.336e-05  |   0.0 |  1.02
Other   |            | 0.0006671  |            |       |  9.58

Nlocal:        128.000 ave         132 max         124 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:        1100.00 ave        1101 max        1099 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:        4850.00 ave        4953 max        4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9700
Ave neighs/atom = 37.890625
Neighbor list builds = 1
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 51
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      51   0.71349216   -5.6772387            0   -4.6111811   0.52117681 
      61   0.78045421   -5.7781094            0   -4.6120011  0.093808941 
Loop time of 0.00155862 on 2 procs for 10 steps with 256 atoms

Performance: 2771678.197 tau/day, 6415.922 timesteps/s
95.0% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0012369  | 0.001266   | 0.001295   |   0.1 | 81.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00019462 | 0.00022315 | 0.00025169 |   0.0 | 14.32
Output  | 2.0217e-05 | 2.1945e-05 | 2.3673e-05 |   0.0 |  1.41
Modify  | 2.562e-05  | 2.5759e-05 | 2.5898e-05 |   0.0 |  1.65
Other   |            | 2.181e-05  |            |       |  1.40

Nlocal:        128.000 ave         132 max         124 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:        1100.00 ave        1101 max        1099 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:        4850.00 ave        4953 max        4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9700
Ave neighs/atom = 37.890625
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 61
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      61   0.78045421   -5.7781094            0   -4.6120011  0.093808941 
      81   0.77743907   -5.7735004            0   -4.6118971  0.090822641 
Loop time of 0.00351607 on 2 procs for 20 steps with 256 atoms

Performance: 2457288.612 tau/day, 5688.168 timesteps/s
97.9% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0023896  | 0.0024147  | 0.0024397  |   0.1 | 68.67
Neigh   | 0.00037331 | 0.00040456 | 0.0004358  |   0.0 | 11.51
Comm    | 0.00050571 | 0.00051343 | 0.00052116 |   0.0 | 14.60
Output  | 2.6424e-05 | 5.6547e-05 | 8.667e-05  |   0.0 |  1.61
Modify  | 5.0287e-05 | 5.1071e-05 | 5.1856e-05 |   0.0 |  1.45
Other   |            | 7.58e-05   |            |       |  2.16

Nlocal:        128.000 ave         128 max         128 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost:        1088.50 ave        1092 max        1085 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:        4850.50 ave        4851 max        4850 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9701
Ave neighs/atom = 37.894531
Neighbor list builds = 1
Dangerous builds not checked
Deleted 256 atoms, new total = 0
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 81
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      81    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
      91   0.75393007   -5.7375259            0   -4.6110484   0.39357367 
Loop time of 0.0109747 on 2 procs for 10 steps with 256 atoms

Performance: 393631.731 tau/day, 911.185 timesteps/s
53.5% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0012057  | 0.0012732  | 0.0013407  |   0.2 | 11.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00018882 | 0.00025686 | 0.00032489 |   0.0 |  2.34
Output  | 2.1943e-05 | 0.0047067  | 0.0093915  |   6.8 | 42.89
Modify  | 2.4614e-05 | 2.5439e-05 | 2.6264e-05 |   0.0 |  0.23
Other   |            | 0.004712   |            |       | 42.94

Nlocal:        128.000 ave         135 max         121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:        1109.00 ave        1116 max        1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:        4852.50 ave        5106 max        4599 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9705
Ave neighs/atom = 37.910156
Neighbor list builds = 0
Dangerous builds not checked
Total wall time: 0:00:00
